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| Other Sizes |
| Targets |
4-Chlororesorcinol does not have a defined primary drug target as it is a chemical reagent and synthetic intermediate rather than a therapeutic agent. However, resorcinol derivatives have been studied for various biological activities including antimicrobial, antioxidant, and enzyme inhibitory properties. The compound's phenolic hydroxyl groups can participate in hydrogen bonding and redox reactions, potentially interacting with biological molecules. Compounds synthesized using 4-Chlororesorcinol as a building block may target various enzymes or receptors, but the reagent itself is not a pharmacologically active agent.
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| ln Vitro |
95-88-5|Reference Standard for Phloroglucinol Impurity 02
As a synthetic reagent, 4-Chlororesorcinol is not typically evaluated for direct in vitro biological activity against specific molecular targets. Resorcinol derivatives in general have been studied for their antimicrobial and antioxidant properties due to their phenolic nature. However, the parent compound is used primarily as a chemical tool rather than a bioactive molecule. Its activity in biological assays would depend on the specific context and concentration, and any observed effects are generally considered incidental rather than the intended purpose of the compound. |
| ln Vivo |
In vivo activity data for 4-Chlororesorcinol itself is not available in the published literature, as the compound is not intended for therapeutic use. Drug candidates synthesized using this compound as a building block may be evaluated in animal models for various indications, but the biological activity is attributed to the final drug molecule rather than the resorcinol reagent. The compound's primary applications remain in chemical synthesis and medicinal chemistry research.
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| Enzyme Assay |
Cell-free biochemical assays involving 4-Chlororesorcinol typically focus on its use as a reagent rather than as an enzyme inhibitor. In organic synthesis, the compound can be used as a building block for the preparation of various derivatives through electrophilic aromatic substitution or coupling reactions. A standard protocol for derivatization involves protecting the phenolic hydroxyl groups, followed by functionalization of the aromatic ring. The compound's purity (≥98%) is verified by GC. Reactions are monitored by TLC and products are characterized by NMR and mass spectrometry.
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| Cell Assay |
Cell-based assays are not typically performed with 4-Chlororesorcinol as the compound is a chemical reagent rather than a drug candidate. However, if evaluating the biological activity of compounds synthesized from this reagent, standard cell-based protocols would apply. For example, cancer cell lines may be treated with the synthesized compound at various concentrations for 24-72 hours, and cell viability assessed by MTT or CellTiter-Glo assays. The resorcinol reagent itself may be used as a negative control to confirm that observed activity is due to the final compound structure.
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| Animal Protocol |
In vivo studies are not typically conducted with 4-Chlororesorcinol itself. For drug candidates synthesized using this reagent, standard in vivo efficacy studies involve rodent models of the target disease. A typical protocol includes oral or intravenous administration of the test compound at various doses, with monitoring of disease progression through appropriate endpoints. The phenolic hydroxyl groups may undergo metabolism through conjugation reactions such as glucuronidation or sulfation in vivo.
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| ADME/Pharmacokinetics |
As a chemical reagent rather than a drug, comprehensive pharmacokinetic data for 4-Chlororesorcinol is not available. The compound's molecular weight is 144.55 g/mol. The presence of two phenolic hydroxyl groups suggests reasonable aqueous solubility and potential for hydrogen bonding. For drug molecules synthesized from this reagent, ADME properties depend on the final structure. The phenolic groups may be subject to phase II metabolism.
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| Toxicity/Toxicokinetics |
Toxicity Summary
It is safe at the current usage and concentration. Ingredient, concentration, and usage information can be found at: https://cir-reports.cir-safety.org Toxicological data specific to 4-Chlororesorcinol is limited in publicly available literature. As with all phenolic compounds, standard laboratory safety precautions should be observed when handling this reagent. The compound may cause irritation upon skin or eye contact, and inhalation of dust should be avoided. Appropriate personal protective equipment should be used when handling this chemical. For drug candidates synthesized using this reagent, comprehensive toxicological evaluation is required as part of the drug development process. |
| Additional Infomation |
4-Chlororesorcinol is a research chemical and synthetic reagent rather than an approved pharmaceutical agent. No clinical trials or regulatory approvals exist for this compound itself. It is commercially available from various chemical suppliers for research purposes only. The compound's primary value lies in its utility as a building block in organic synthesis for the preparation of various pharmacologically active compounds. The chlorinated resorcinol core is a useful scaffold for medicinal chemistry, allowing for diverse functionalization to create molecules with potential therapeutic applications.
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| Molecular Formula |
C6H5CLO2
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|---|---|
| Molecular Weight |
144.56
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| Exact Mass |
143.998
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| CAS # |
95-88-5
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| PubChem CID |
1731
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| Appearance |
Off-white to light brown solid powder
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| Density |
1.471 g/cm3
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| Boiling Point |
147 °C18 mm Hg(lit.)
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| Melting Point |
106-108 °C(lit.)
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| Flash Point |
146-148°C/18mm
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| LogP |
1.751
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
9
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| Complexity |
97.1
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| Defined Atom Stereocenter Count |
0
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| SMILES |
ClC1C(O)=CC(O)=CC=1
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| InChi Key |
JQVAPEJNIZULEK-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C6H5ClO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H
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| Chemical Name |
4-chlorobenzene-1,3-diol
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO: ≥ 125 mg/mL (864.69 mM)
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 6.9175 mL | 34.5877 mL | 69.1754 mL | |
| 5 mM | 1.3835 mL | 6.9175 mL | 13.8351 mL | |
| 10 mM | 0.6918 mL | 3.4588 mL | 6.9175 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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